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PUBCHEM-ZINC05763255

 MMsINC code: MMs03376560
Type: Neutral
Formula: C8H17NO
SMILES:   OC(C)C1N(CCCC1)C
InChI:   InChI=1/C8H17NO/c1-7(10)8-5-3-4-6-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206446  Sterimol/B1: 2.5663  Sterimol/B2: 3.63279  Sterimol/B3: 3.85119
  Sterimol/B4: 5.09897  Sterimol/L: 10.1549 
 
 Surface and Volume Properties
  Accessible surface: 337.16  Positive charged surface: 276.588  Negative charged surface: 60.5718  Volume: 158.875
  Hydrophobic surface: 278.523  Hydrophilic surface: 58.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03376561
PUBCHEM-ZINC05763255